5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide

C9H17N3O2 — CID 130804469

IUPAC5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide
SMILESNNC(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H17N3O2/c10-11-9(14)12-4-6-1-2-8(13)3-7(6)5-12/h6-8,13H,1-5,10H2,(H,11,14)
InChIKeyIAZMRHKGFIPMDZ-UHFFFAOYSA-N
MW199.25 g/mol
LogP-0.34
Rot. Bonds

About 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide

5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide (PubChem CID 130804469) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide.

Molecular Properties

Compound Name5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide
PubChem CID130804469
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide
SMILESNNC(=O)N1CC2CCC(O)CC2C1
InChIInChI=1S/C9H17N3O2/c10-11-9(14)12-4-6-1-2-8(13)3-7(6)5-12/h6-8,13H,1-5,10H2,(H,11,14)
InChIKeyIAZMRHKGFIPMDZ-UHFFFAOYSA-N
XLogP-0.34
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 164660397
2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
5-hydroxy-N-[5-(oxan-4-yl)-1,3-thiazol-2-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 128912509
5-hydroxy-N-[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 136548965
3-fluoropyrrolidine-1-carbohydrazide
CID 155317183
2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131059460
2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 130987265
3,4-dimethoxypyrrolidine-1-carbohydrazide
CID 103536753
2-(2-bromoethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 131000722
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-yl-(5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methanone
CID 128894147
N-(2-chloroacetyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 115560990
1-(hydrazinecarbonyl)piperidine-3-carboxamide
CID 43164061

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide?
The IUPAC name of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide (CID 130804469) is 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide.
What is the SMILES notation for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide?
The canonical SMILES for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide is NNC(=O)N1CC2CCC(O)CC2C1.
What is the InChIKey of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide?
The InChIKey is IAZMRHKGFIPMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c10-11-9(14)12-4-6-1-2-8(13)3-7(6)5-12/h6-8,13H,1-5,10H2,(H,11,14).
What are the key properties of 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide?
5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide has a molecular weight of 199.25 g/mol, XLogP of -0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbohydrazide is sourced from PubChem (CID 130804469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).